Entering Link 1 = C:\G09W\l1.exe PID= 4780. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 07-Feb-2011 ****************************************** %chk=F:\new mini project\ClF3\opt_clf5.chk ----------------------------------- # opt b3lyp/6-31g geom=connectivity ----------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl 0.31369 1.59547 0. F 1.74846 0.68365 0. F -0.48708 0.21028 0. F -1.1938 2.38128 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7 estimate D2E/DX2 ! ! R2 R(1,3) 1.6 estimate D2E/DX2 ! ! R3 R(1,4) 1.7 estimate D2E/DX2 ! ! A1 A(2,1,3) 87.5952 estimate D2E/DX2 ! ! A2 A(3,1,4) 87.5 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.313685 1.595474 0.000000 2 9 0 1.748462 0.683654 0.000000 3 9 0 -0.487082 0.210277 0.000000 4 9 0 -1.193798 2.381282 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.700000 0.000000 3 F 1.600000 2.285113 0.000000 4 F 1.700000 3.396886 2.283136 0.000000 Stoichiometry ClF3 Framework group CS[SG(ClF3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.357031 0.000000 2 9 0 1.698498 0.285583 0.000000 3 9 0 -0.000111 -1.242969 0.000000 4 9 0 -1.698387 0.282995 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 13.7036212 4.6107119 3.4499454 Standard basis: 6-31G (6D, 7F) There are 31 symmetry adapted basis functions of A' symmetry. There are 9 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 40 basis functions, 112 primitive gaussians, 40 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 196.0044373759 Hartrees. Warning! Cl atom 1 may be hypervalent but has no d functions. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 40 RedAO= T NBF= 31 9 NBsUse= 40 1.00D-06 NBFU= 31 9 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1248641. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -759.326136073 A.U. after 16 cycles Convg = 0.3310D-08 -V/T = 2.0015 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.77913 -24.79011 -24.69068 -24.69052 -9.70571 Alpha occ. eigenvalues -- -7.46859 -7.46726 -7.44890 -1.34148 -1.19288 Alpha occ. eigenvalues -- -1.19258 -0.90729 -0.61814 -0.60907 -0.57288 Alpha occ. eigenvalues -- -0.49219 -0.45335 -0.41594 -0.41036 -0.39690 Alpha occ. eigenvalues -- -0.36534 -0.34480 Alpha virt. eigenvalues -- -0.15470 -0.06205 0.29765 0.34877 0.36398 Alpha virt. eigenvalues -- 0.39671 0.97275 1.12753 1.13533 1.18220 Alpha virt. eigenvalues -- 1.25104 1.25584 1.27509 1.28452 1.42047 Alpha virt. eigenvalues -- 1.52226 1.67603 2.04622 Condensed to atoms (all electrons): 1 2 3 4 1 Cl 15.936133 -0.040422 0.009699 -0.040322 2 F -0.040422 9.491192 -0.030926 0.001958 3 F 0.009699 -0.030926 9.343436 -0.031075 4 F -0.040322 0.001958 -0.031075 9.491416 Mulliken atomic charges: 1 1 Cl 1.134913 2 F -0.421801 3 F -0.291134 4 F -0.421977 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 1.134913 2 F -0.421801 3 F -0.291134 4 F -0.421977 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 311.8456 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0015 Y= 0.9446 Z= 0.0000 Tot= 0.9446 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.5699 YY= -25.8520 ZZ= -25.4323 XY= -0.0066 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9518 YY= 2.7661 ZZ= 3.1858 XY= -0.0066 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0034 YYY= -0.1134 ZZZ= 0.0000 XYY= -0.0041 XXY= -3.2458 XXZ= 0.0000 XZZ= 0.0003 YZZ= -1.1023 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -214.1822 YYYY= -72.5529 ZZZZ= -18.2919 XXXY= -0.0830 XXXZ= 0.0000 YYYX= -0.0667 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -44.2001 XXZZ= -34.4784 YYZZ= -15.5400 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0223 N-N= 1.960044373759D+02 E-N=-2.199727452738D+03 KE= 7.581567702170D+02 Symmetry A' KE= 6.919588264519D+02 Symmetry A" KE= 6.619794376510D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.068535347 0.118848266 0.000000000 2 9 0.074310605 -0.048617145 0.000000000 3 9 -0.063609177 -0.110411049 0.000000000 4 9 -0.079236775 0.040179927 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.118848266 RMS 0.065087964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.127423276 RMS 0.073072332 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.35890 R2 0.00000 0.51218 R3 0.00000 0.00000 0.35890 A1 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.25000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.01693 ITU= 0 Eigenvalues --- 0.01693 0.25000 0.25000 0.35890 0.35890 Eigenvalues --- 0.51218 RFO step: Lambda=-6.53743971D-02 EMin= 1.69266663D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.812 Iteration 1 RMS(Cart)= 0.11229530 RMS(Int)= 0.00026692 Iteration 2 RMS(Cart)= 0.00061830 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.09D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.21253 0.08879 0.00000 0.16990 0.16990 3.38243 R2 3.02356 0.12742 0.00000 0.17911 0.17911 3.20267 R3 3.21253 0.08884 0.00000 0.16998 0.16998 3.38251 A1 1.52882 -0.00377 0.00000 -0.00971 -0.00971 1.51911 A2 1.52716 -0.00320 0.00000 -0.00824 -0.00824 1.51892 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.127423 0.000450 NO RMS Force 0.073072 0.000300 NO Maximum Displacement 0.158107 0.001800 NO RMS Displacement 0.112118 0.001200 NO Predicted change in Energy=-3.447143D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.330330 1.624713 0.000000 2 9 0 1.832129 0.650873 0.000000 3 9 0 -0.517062 0.156992 0.000000 4 9 0 -1.264131 2.438108 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.789906 0.000000 3 F 1.694780 2.400544 0.000000 4 F 1.789949 3.575057 2.400334 0.000000 Stoichiometry ClF3 Framework group CS[SG(ClF3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.384558 0.000000 2 9 0 -1.787517 0.292113 0.000000 3 9 0 -0.000023 -1.310222 0.000000 4 9 0 1.787540 0.291721 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3196682 4.1625945 3.1113315 Standard basis: 6-31G (6D, 7F) There are 31 symmetry adapted basis functions of A' symmetry. There are 9 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 40 basis functions, 112 primitive gaussians, 40 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 185.9414911353 Hartrees. Warning! Cl atom 1 may be hypervalent but has no d functions. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 40 RedAO= T NBF= 31 9 NBsUse= 40 1.00D-06 NBFU= 31 9 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1248641. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -759.361474746 A.U. after 17 cycles Convg = 0.8218D-08 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.026931049 0.046708002 0.000000000 2 9 0.027240876 -0.018586371 0.000000000 3 9 -0.024473424 -0.042419646 0.000000000 4 9 -0.029698501 0.014298014 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.046708002 RMS 0.024965387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.048973203 RMS 0.027642343 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.53D-02 DEPred=-3.45D-02 R= 1.03D+00 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.03D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.35325 R2 -0.01786 0.47217 R3 -0.00561 -0.01779 0.35335 A1 0.00203 0.00324 0.00203 0.24988 A2 0.00231 0.00358 0.00231 -0.00011 0.24990 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.01693 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01693 0.24942 0.25000 0.34307 0.35890 Eigenvalues --- 0.47715 RFO step: Lambda=-1.09038571D-04 EMin= 1.69266663D-02 Quartic linear search produced a step of 0.99084. Iteration 1 RMS(Cart)= 0.10912832 RMS(Int)= 0.00065342 Iteration 2 RMS(Cart)= 0.00148346 RMS(Int)= 0.00000115 Iteration 3 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.03D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38243 0.03297 0.16834 0.00464 0.17298 3.55541 R2 3.20267 0.04897 0.17747 -0.00674 0.17072 3.37339 R3 3.38251 0.03295 0.16842 0.00446 0.17288 3.55540 A1 1.51911 -0.00262 -0.00962 -0.01137 -0.02099 1.49812 A2 1.51892 -0.00257 -0.00817 -0.01241 -0.02058 1.49834 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.048973 0.000450 NO RMS Force 0.027642 0.000300 NO Maximum Displacement 0.146070 0.001800 NO RMS Displacement 0.108858 0.001200 NO Predicted change in Energy=-3.589581D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.352495 1.663267 0.000000 2 9 0 1.909425 0.606957 0.000000 3 9 0 -0.539823 0.117166 0.000000 4 9 0 -1.340830 2.483296 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.881442 0.000000 3 F 1.785122 2.497742 0.000000 4 F 1.881435 3.752973 2.498036 0.000000 Stoichiometry ClF3 Framework group CS[SG(ClF3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.420943 0.000000 2 9 0 -1.876476 0.284344 0.000000 3 9 0 -0.000021 -1.364179 0.000000 4 9 0 1.876497 0.284720 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3246349 3.7772793 2.8325091 Standard basis: 6-31G (6D, 7F) There are 31 symmetry adapted basis functions of A' symmetry. There are 9 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 40 basis functions, 112 primitive gaussians, 40 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 177.1619550136 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 40 RedAO= T NBF= 31 9 NBsUse= 40 1.00D-06 NBFU= 31 9 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1248641. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -759.370169813 A.U. after 16 cycles Convg = 0.4576D-08 -V/T = 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000704089 0.001194763 0.000000000 2 9 -0.002795423 0.002235934 0.000000000 3 9 -0.001237298 -0.002115929 0.000000000 4 9 0.003328631 -0.001314768 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003328631 RMS 0.001672161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003568885 RMS 0.002358705 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -8.70D-03 DEPred=-3.59D-03 R= 2.42D+00 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 8.4853D-01 8.9910D-01 Trust test= 2.42D+00 RLast= 3.00D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.31788 R2 -0.06591 0.40699 R3 -0.04099 -0.06587 0.31794 A1 0.00265 0.00419 0.00265 0.24998 A2 0.00265 0.00415 0.00265 0.00000 0.25002 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.01693 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01693 0.22602 0.25000 0.25227 0.35890 Eigenvalues --- 0.45563 RFO step: Lambda=-6.90928176D-05 EMin= 1.69266663D-02 Quartic linear search produced a step of -0.05261. Iteration 1 RMS(Cart)= 0.01033442 RMS(Int)= 0.00002272 Iteration 2 RMS(Cart)= 0.00003389 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.82D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.55541 -0.00357 -0.00910 -0.00547 -0.01457 3.54084 R2 3.37339 0.00245 -0.00898 0.00910 0.00012 3.37351 R3 3.55540 -0.00357 -0.00910 -0.00547 -0.01457 3.54083 A1 1.49812 0.00100 0.00110 0.00341 0.00452 1.50264 A2 1.49834 0.00095 0.00108 0.00324 0.00433 1.50267 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.003569 0.000450 NO RMS Force 0.002359 0.000300 NO Maximum Displacement 0.015827 0.001800 NO RMS Displacement 0.010335 0.001200 NO Predicted change in Energy=-4.968274D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.350324 1.659445 0.000000 2 9 0 1.905536 0.614367 0.000000 3 9 0 -0.542138 0.113353 0.000000 4 9 0 -1.332455 2.483522 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.873732 0.000000 3 F 1.785186 2.498424 0.000000 4 F 1.873726 3.738760 2.498460 0.000000 Stoichiometry ClF3 Framework group CS[SG(ClF3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.417347 0.000000 2 9 0 1.869381 0.289730 0.000000 3 9 0 -0.000001 -1.367839 0.000000 4 9 0 -1.869379 0.289788 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2744486 3.8060536 2.8454726 Standard basis: 6-31G (6D, 7F) There are 31 symmetry adapted basis functions of A' symmetry. There are 9 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 40 basis functions, 112 primitive gaussians, 40 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 177.5502727877 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 40 RedAO= T NBF= 31 9 NBsUse= 40 1.00D-06 NBFU= 31 9 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1248641. SCF Done: E(RB3LYP) = -759.370244551 A.U. after 12 cycles Convg = 0.6034D-08 -V/T = 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.001271675 0.002197062 0.000000000 2 9 -0.001080821 0.000675573 0.000000000 3 9 -0.001314489 -0.002273565 0.000000000 4 9 0.001123635 -0.000599070 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002273565 RMS 0.001175699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002626209 RMS 0.001302920 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.47D-05 DEPred=-4.97D-05 R= 1.50D+00 SS= 1.41D+00 RLast= 2.15D-02 DXNew= 1.4270D+00 6.4596D-02 Trust test= 1.50D+00 RLast= 2.15D-02 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.25871 R2 0.00333 0.36429 R3 -0.10011 0.00338 0.25887 A1 0.00195 -0.01410 0.00193 0.25869 A2 0.00164 -0.01330 0.00162 0.00849 0.25830 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.01693 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01693 0.15841 0.25000 0.26345 0.35890 Eigenvalues --- 0.36809 RFO step: Lambda=-2.31383703D-05 EMin= 1.69266663D-02 Quartic linear search produced a step of 0.45640. Iteration 1 RMS(Cart)= 0.00530654 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.84D-15 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.54084 -0.00127 -0.00665 -0.00133 -0.00798 3.53286 R2 3.37351 0.00263 0.00005 0.00729 0.00735 3.38086 R3 3.54083 -0.00127 -0.00665 -0.00133 -0.00797 3.53285 A1 1.50264 -0.00015 0.00206 -0.00215 -0.00009 1.50255 A2 1.50267 -0.00016 0.00197 -0.00213 -0.00016 1.50251 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002626 0.000450 NO RMS Force 0.001303 0.000300 NO Maximum Displacement 0.007869 0.001800 NO RMS Displacement 0.005307 0.001200 NO Predicted change in Energy=-2.007439D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.350805 1.660255 0.000000 2 9 0 1.902393 0.617356 0.000000 3 9 0 -0.543640 0.110819 0.000000 4 9 0 -1.328291 2.482258 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.869508 0.000000 3 F 1.789073 2.497930 0.000000 4 F 1.869506 3.730305 2.497879 0.000000 Stoichiometry ClF3 Framework group CS[SG(ClF3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.418117 0.000000 2 9 0 1.865156 0.290618 0.000000 3 9 0 -0.000006 -1.370956 0.000000 4 9 0 -1.865150 0.290561 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2236223 3.8233262 2.8518453 Standard basis: 6-31G (6D, 7F) There are 31 symmetry adapted basis functions of A' symmetry. There are 9 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 40 basis functions, 112 primitive gaussians, 40 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 177.6802535260 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 40 RedAO= T NBF= 31 9 NBsUse= 40 1.00D-06 NBFU= 31 9 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1248641. SCF Done: E(RB3LYP) = -759.370270612 A.U. after 10 cycles Convg = 0.2247D-08 -V/T = 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000829168 0.001438803 0.000000000 2 9 -0.000145574 -0.000033434 0.000000000 3 9 -0.000727580 -0.001264995 0.000000000 4 9 0.000043986 -0.000140374 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001438803 RMS 0.000641041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001459308 RMS 0.000637786 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.61D-05 DEPred=-2.01D-05 R= 1.30D+00 SS= 1.41D+00 RLast= 1.35D-02 DXNew= 1.4270D+00 4.0392D-02 Trust test= 1.30D+00 RLast= 1.35D-02 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.26636 R2 0.02913 0.22242 R3 -0.09245 0.02908 0.26655 A1 -0.01173 0.01017 -0.01176 0.26703 A2 -0.01170 0.01059 -0.01172 0.01652 0.26604 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.01693 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01693 0.14493 0.24592 0.25002 0.28862 Eigenvalues --- 0.35890 RFO step: Lambda=-6.68186649D-06 EMin= 1.69266663D-02 Quartic linear search produced a step of 0.45390. Iteration 1 RMS(Cart)= 0.00271964 RMS(Int)= 0.00000328 Iteration 2 RMS(Cart)= 0.00000347 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.26D-15 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.53286 -0.00010 -0.00362 0.00161 -0.00202 3.53084 R2 3.38086 0.00146 0.00333 0.00390 0.00724 3.38810 R3 3.53285 -0.00010 -0.00362 0.00161 -0.00201 3.53084 A1 1.50255 -0.00038 -0.00004 -0.00174 -0.00178 1.50076 A2 1.50251 -0.00038 -0.00007 -0.00170 -0.00177 1.50074 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001459 0.000450 NO RMS Force 0.000638 0.000300 NO Maximum Displacement 0.004221 0.001800 NO RMS Displacement 0.002721 0.001200 NO Predicted change in Energy=-6.183847D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.352093 1.662488 0.000000 2 9 0 1.900938 0.617426 0.000000 3 9 0 -0.544260 0.109731 0.000000 4 9 0 -1.327504 2.481042 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.868442 0.000000 3 F 1.792904 2.497348 0.000000 4 F 1.868442 3.727720 2.497316 0.000000 Stoichiometry ClF3 Framework group CS[SG(ClF3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.420227 0.000000 2 9 0 1.863861 0.289478 0.000000 3 9 0 -0.000002 -1.372677 0.000000 4 9 0 -1.863859 0.289438 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 11.1921602 3.8286308 2.8527558 Standard basis: 6-31G (6D, 7F) There are 31 symmetry adapted basis functions of A' symmetry. There are 9 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 40 basis functions, 112 primitive gaussians, 40 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 177.6488050102 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 40 RedAO= T NBF= 31 9 NBsUse= 40 1.00D-06 NBFU= 31 9 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1248641. SCF Done: E(RB3LYP) = -759.370277778 A.U. after 10 cycles Convg = 0.1807D-08 -V/T = 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000182770 0.000319190 0.000000000 2 9 0.000058423 -0.000101257 0.000000000 3 9 -0.000124819 -0.000219242 0.000000000 4 9 -0.000116374 0.000001309 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319190 RMS 0.000137278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000252278 RMS 0.000157813 Search for a local minimum. Step number 6 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -7.17D-06 DEPred=-6.18D-06 R= 1.16D+00 SS= 1.41D+00 RLast= 8.17D-03 DXNew= 1.4270D+00 2.4524D-02 Trust test= 1.16D+00 RLast= 8.17D-03 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.26953 R2 0.01911 0.19535 R3 -0.08929 0.01904 0.26968 A1 -0.00505 0.03674 -0.00506 0.26260 A2 -0.00514 0.03645 -0.00515 0.01223 0.26187 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.01693 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.01693 0.14583 0.20418 0.25000 0.30012 Eigenvalues --- 0.35890 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-3.36881777D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.19798 -0.19798 Iteration 1 RMS(Cart)= 0.00101308 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.84D-15 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.53084 0.00011 -0.00040 0.00077 0.00037 3.53122 R2 3.38810 0.00025 0.00143 0.00010 0.00153 3.38963 R3 3.53084 0.00011 -0.00040 0.00077 0.00037 3.53122 A1 1.50076 -0.00018 -0.00035 -0.00050 -0.00085 1.49991 A2 1.50074 -0.00018 -0.00035 -0.00048 -0.00083 1.49991 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000252 0.000450 YES RMS Force 0.000158 0.000300 YES Maximum Displacement 0.001629 0.001800 YES RMS Displacement 0.001013 0.001200 YES Predicted change in Energy=-3.826896D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8684 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.7929 -DE/DX = 0.0003 ! ! R3 R(1,4) 1.8684 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 85.9874 -DE/DX = -0.0002 ! ! A2 A(3,1,4) 85.986 -DE/DX = -0.0002 ! ! D1 D(2,1,3,4) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.352093 1.662488 0.000000 2 9 0 1.900938 0.617426 0.000000 3 9 0 -0.544260 0.109731 0.000000 4 9 0 -1.327504 2.481042 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.868442 0.000000 3 F 1.792904 2.497348 0.000000 4 F 1.868442 3.727720 2.497316 0.000000 Stoichiometry ClF3 Framework group CS[SG(ClF3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.420227 0.000000 2 9 0 1.863861 0.289478 0.000000 3 9 0 -0.000002 -1.372677 0.000000 4 9 0 -1.863859 0.289438 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 11.1921602 3.8286308 2.8527558 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.77350 -24.78116 -24.69880 -24.69874 -9.69347 Alpha occ. eigenvalues -- -7.45598 -7.45590 -7.43927 -1.24931 -1.15973 Alpha occ. eigenvalues -- -1.15458 -0.93056 -0.57890 -0.57217 -0.52419 Alpha occ. eigenvalues -- -0.46283 -0.43975 -0.40243 -0.39858 -0.39121 Alpha occ. eigenvalues -- -0.37646 -0.36390 Alpha virt. eigenvalues -- -0.23024 -0.15509 0.31630 0.36940 0.38465 Alpha virt. eigenvalues -- 0.43154 1.00270 1.13981 1.15027 1.17791 Alpha virt. eigenvalues -- 1.22727 1.23770 1.26321 1.27055 1.36325 Alpha virt. eigenvalues -- 1.46389 1.63211 1.89214 Condensed to atoms (all electrons): 1 2 3 4 1 Cl 15.932933 0.036473 0.058875 0.036474 2 F 0.036473 9.331279 -0.015339 0.000424 3 F 0.058875 -0.015339 9.201372 -0.015340 4 F 0.036474 0.000424 -0.015340 9.331280 Mulliken atomic charges: 1 1 Cl 0.935245 2 F -0.352837 3 F -0.229569 4 F -0.352839 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 0.935245 2 F -0.352837 3 F -0.229569 4 F -0.352839 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 363.6587 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 1.2887 Z= 0.0000 Tot= 1.2887 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.5531 YY= -25.3958 ZZ= -25.7158 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9982 YY= 3.1591 ZZ= 2.8391 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.6742 ZZZ= 0.0000 XYY= -0.0001 XXY= -3.2542 XXZ= 0.0000 XZZ= 0.0000 YZZ= -1.1323 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -247.4881 YYYY= -83.2726 ZZZZ= -18.7005 XXXY= -0.0014 XXXZ= 0.0000 YYYX= -0.0011 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -51.9599 XXZZ= -40.2974 YYZZ= -17.7751 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0004 N-N= 1.776488050102D+02 E-N=-2.162992979830D+03 KE= 7.572362393395D+02 Symmetry A' KE= 6.911841721986D+02 Symmetry A" KE= 6.605206714091D+01 1|1|UNPC-CHWS-LAP48|FOpt|RB3LYP|6-31G|Cl1F3|YTW08|07-Feb-2011|0||# opt b3lyp/6-31g geom=connectivity||Title Card Required||0,1|Cl,0.35209289 27,1.6624882073,0.|F,1.9009376819,0.6174264163,0.|F,-0.5442599147,0.10 97308978,0.|F,-1.3275040499,2.4810415887,0.||Version=IA32W-G09RevB.01| State=1-A'|HF=-759.3702778|RMSD=1.807e-009|RMSF=1.373e-004|Dipole=0.25 3488,0.4391093,0.|Quadrupole=-2.7578844,0.6471054,2.110779,2.9477826,0 .,0.|PG=CS [SG(Cl1F3)]||@ If your ship doesn't come in, swim out to it! -- Jonathan Winters Job cpu time: 0 days 0 hours 0 minutes 41.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 07 15:56:56 2011.